5633-3612 Screening compound: 1-(3-nitrobenzenecarbothioyl)pyrrolidine

5633-3612 Screening compound: 1-(3-nitrobenzenecarbothioyl)pyrrolidine
5633-3612 Screening compound: 1-(3-nitrobenzenecarbothioyl)pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5633-3612
1-(3-nitrobenzenecarbothioyl)pyrrolidine

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5633-3612

Molecular Formula

C11H12N2O2S (C11 H12 N2 O2 S)

Compound Name

1-(3-nitrobenzenecarbothioyl)pyrrolidine

IUPAC name

1-(3-nitrobenzenecarbothioyl)pyrrolidine

SMILES

[O-][N+](c1cccc(C(N2CCCC2)=S)c1)=O

InChI

InChI=1S/C11H12N2O2S/c14-13(15)10-5-3-4-9(8-10)11(16)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2

InChI Key

VVIAEZJEBZIPIK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03062883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

236.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.053

Distribution Coefficient, logD

3.053

Water Solubility, LogSw

-3.36

Polar Surface Area

35.934

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

5633-3612 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5633-3612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5633-3612?
Check Price and Availability of 5633-3612, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5633-3612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5633-3612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5633-3612
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5633-3612 available by request